(1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

C24H36FN3O8S2 — CID 164889305

IUPAC(1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SMILESCC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O
InChIInChI=1S/C24H36FN3O8S2/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
InChIKeyNFWHYSIWTLKADL-SXTKRDDTSA-N
MW577.70 g/mol
LogP2.05
Rot. Bonds13

About (1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

(1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 164889305) has the molecular formula C24H36FN3O8S2 and a molecular weight of 577.70 g/mol. Its IUPAC name is (1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name(1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
PubChem CID164889305
Molecular FormulaC24H36FN3O8S2
Molecular Weight577.70 g/mol
Exact Mass577.19
IUPAC Name(1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SMILESCC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O
InChIInChI=1S/C24H36FN3O8S2/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
InChIKeyNFWHYSIWTLKADL-SXTKRDDTSA-N
XLogP2.05
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.70
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The IUPAC name of (1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 164889305) is (1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for (1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The canonical SMILES for (1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O.
What is the InChIKey of (1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The InChIKey is NFWHYSIWTLKADL-SXTKRDDTSA-N. The full InChI is InChI=1S/C24H36FN3O8S2/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1.
What are the key properties of (1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
(1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 577.70 g/mol, XLogP of 2.05, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[[(2S)-2-[[2-(3-fluorophenyl)sulfanyl-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 164889305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).